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Home> Hot Product Listed F   > F3398-2611
1203061-57-7 structure

F3398-2611

Iupac Name:[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl 1,3-benzothiazole-2-carboxylate
CAS No.:1203061-57-7
Molecular Weight:394.401
Molecular Formula:C14H15CLN2O3 (isomer)
Names and Identifiers
Synonyms

AKOS021732179 MCULE-9587691697 MOLPORT-009-707-599 n-allyl-1-(4-chlorophenyl)-5-(pyridin-3-yl)-1h-1,2,3-triazole-4-carboxamide VU0619380-1 ZINC38652232

Inchi
InChI=1S/C20H14N2O5S/c23-20(19-21-14-3-1-2-4-18(14)28-19)26-11-13-10-16(27-22-13)12-5-6-15-17(9-12)25-8-7-24-15/h1-6,9-10H,7-8,11H2
InChkey
QXEUORHBMUPTRA-UHFFFAOYSA-N
Canonical Smiles
C1COC2=C(O1)C=CC(=C2)C3=CC(=NO3)COC(=O)C4=NC5=CC=CC=C5S4
Computational chemical data
  • Molecular Weight:394.401g/mol
  • Molecular Formula:C14H15CLN2O3
  • Compound Is Canonicalized:True
  • Exact Mass:394.062
  • Monoisotopic Mass:394.062
  • Complexity:567
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:112A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB7OABAAAAAAAAAAAAAAAAAAWLAAAA0YIAAAAAAAFiR/AAAHgQEAAAADAyh3gIwz7IYFAit A6TyTgSD+KBnKjhomD227NoPJrrktbuHOarmwBn66cfa7LzOIAABAAAAQQBAAAIAAACCAAAAAAAA AA==
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